4-aminobenzoic acid; piperazine

• ChemBase ID: 112643
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: Nc1ccc(cc1)C(=O)O.C1CNCCN1
• Canonical SMILES: N1CCNCC1.OC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C7H7NO2.C4H10N2/c8-6-3-1-5(2-4-6)7(9)10;1-2-6-4-3-5-1/h1-4H,8H2,(H,9,10);5-6H,1-4H2
• InChIKey: PNXYAIHPHGHIND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminobenzoic acid; piperazine
• IUPAC Traditional name: 4-aminobenzoic acid; piperazine
• Synonyms: PIPERAZINE-p-AMINO BENZOATE

Database IDs

• PubChem SID: 162106850
• PubChem CID: 44135891

CALCULATED PROPERTIES

• Acid pKa: 4.7698936
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.026663689
• LogD (pH = 7.4): -1.7997302
• Log P: 0.8019028
• Molar Refractivity: 38.0146 cm^3
• Polarizability: 13.808248 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225113

MP Biomedicals Rare Chemical collection